Electronic and optical properties of group IIA-IVB cubic perovskite oxides: Improved TB-mBJ study

被引：10
|
作者：
Ullah, Saif [1 ,2 ]
Iqbal, Tausif [1 ,2 ]
Rehman, Gul [1 ,2 ]
Ahmad, Iftikhar [1 ,3 ]
机构：
[1] Univ Malakand, Ctr Computat Mat Sci, Chakdara 18800, Pakistan
[2] Univ Malakand, Dept Phys, Chakdara 18800, Pakistan
[3] Gomal Univ, Dera Ismail Khan 29220, Pakistan
来源：
CHEMICAL PHYSICS LETTERS | 2020年 / 757卷
关键词：
Cubic perovskite oxides; ABO(3) (A = Ca; S; Ba; Ti; Zr; Hf); Chemical bonding; Electronegativity; Electronic band structures; Optical properties; Improved TB-mBJ; 1ST PRINCIPLES; 001; SURFACE; BAZRO3; 1ST-PRINCIPLES; BATIO3; BAHFO3; CAZRO3; CAHFO3;
D O I：
10.1016/j.cplett.2020.137887
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The recently developed improved Tran and Blaha modified Becke-Johnson exchange potential (TB-mBJ) approach within the framework of DFT is used to calculate band gaps and optical properties of cubic perovskites ABO(3) (A = Ca, Sr, Ba and B = Ti, Zr, Hf). The bonding nature and electronegativity difference between B-cation and O atoms are considerably influencing the electronic band gaps of these compounds. Improved TB-mBJ treats the electronic density appropriately between them, producing accurate band gaps. The optical response shows wide range of light absorption, from visible to ultraviolet, in these compounds expecting their possible applications in various optoelectronic devices.
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页数：8
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